(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H23N5O2 — CID 97378117

IUPAC(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cc(CN2CCO[C@@H]3[C@@H](COc4ncccn4)CC[C@@H]32)cn1
InChIInChI=1S/C17H23N5O2/c1-21-10-13(9-20-21)11-22-7-8-23-16-14(3-4-15(16)22)12-24-17-18-5-2-6-19-17/h2,5-6,9-10,14-16H,3-4,7-8,11-12H2,1H3/t14-,15+,16-/m1/s1
InChIKeyHWZCGDJLTZHXML-OWCLPIDISA-N
MW329.40 g/mol
LogP1.27
Rot. Bonds5

About (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97378117) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97378117
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCn1cc(CN2CCO[C@@H]3[C@@H](COc4ncccn4)CC[C@@H]32)cn1
InChIInChI=1S/C17H23N5O2/c1-21-10-13(9-20-21)11-22-7-8-23-16-14(3-4-15(16)22)12-24-17-18-5-2-6-19-17/h2,5-6,9-10,14-16H,3-4,7-8,11-12H2,1H3/t14-,15+,16-/m1/s1
InChIKeyHWZCGDJLTZHXML-OWCLPIDISA-N
XLogP1.27
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 97460041
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118746399
4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171672476
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 131652503
(4aS,7S,7aR)-4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378125
(3R)-3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97503084
(3S)-3-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97503085
2-[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 97511811
(4aS,7R,7aR)-4-[(1-methylimidazol-2-yl)methyl]-7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97511907
(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 98778129
(3R,5S)-9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 98778130
(3R,5R)-N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98778229

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97378117) is (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cn1cc(CN2CCO[C@@H]3[C@@H](COc4ncccn4)CC[C@@H]32)cn1.
What is the InChIKey of (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is HWZCGDJLTZHXML-OWCLPIDISA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21-10-13(9-20-21)11-22-7-8-23-16-14(3-4-15(16)22)12-24-17-18-5-2-6-19-17/h2,5-6,9-10,14-16H,3-4,7-8,11-12H2,1H3/t14-,15+,16-/m1/s1.
What are the key properties of (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 329.40 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97378117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).